Crystallography Open Database

Information card for entry 4135357

Preview

Coordinates	4135357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Cl2 Fe N2
Calculated formula	C18 H36 Cl2 Fe N2
SMILES	[Fe]1(Cl)(Cl)[N]([C@H](C(CC)(CC)C)C)=CC=[N]1[C@@H](C)C(C)(CC)CC
Title of publication	Enantioselective Iron-Catalyzed Cross-[4+4]-Cycloaddition of 1,3-Dienes Provides Chiral Cyclooctadienes.
Authors of publication	Braconi, Elena; Götzinger, Alissa C; Cramer, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	47
Pages of publication	19819 - 19824
a	7.33605 ± 0.00014 Å
b	11.0844 ± 0.0002 Å
c	26.8365 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2182.23 ± 0.07 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259517 (current)	2020-12-04	cif/ Updating files of 4135355, 4135356, 4135357, 4135358 Original log message: Adding full bibliography for 4135355--4135358.cif.	4135357.cif
259120	2020-11-13	cif/ Adding structures of 4135357 via cif-deposit CGI script.	4135357.cif